8-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 599044
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1cc(c3ocnc3)ccc1)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C18H21N5O3/c1-21-5-6-22-7-8-23(11-15(22)17(21)24)18(25)20-14-4-2-3-13(9-14)16-10-19-12-26-16/h2-4,9-10,12,15H,5-8,11H2,1H3,(H,20,25)
• InChIKey: DXPPGXCKLCXMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: 8-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: 8-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.147289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27400035
• LogD (pH = 7.4): -0.16181168
• Log P: -0.1601756
• 摩尔折射率: 96.6408 cm^3
• 极化性: 37.456066 Å^3
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.29
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 2